3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate

C17H19NO2S — CID 86917993

IUPAC3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H19NO2S/c1-21-13-15-4-6-16(7-5-15)17(19)20-12-2-3-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyVDTHUKYZQLCJNB-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.73
Rot. Bonds7

About 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate

3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate (PubChem CID 86917993) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
PubChem CID86917993
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H19NO2S/c1-21-13-15-4-6-16(7-5-15)17(19)20-12-2-3-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyVDTHUKYZQLCJNB-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
3-pyridin-4-ylpropyl 5-ethylfuran-2-carboxylate
CID 60554697
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate
CID 86917963
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
3-pyridin-4-ylpropyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55487562
pentyl pyridine-4-carboxylate
CID 531655

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate (CID 86917993) is 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OCCCc2ccncc2)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate?
The InChIKey is VDTHUKYZQLCJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21-13-15-4-6-16(7-5-15)17(19)20-12-2-3-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate?
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate has a molecular weight of 301.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 86917993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).